Boundary twists, instabilities, and creation of skyrmions and antiskyrmions

We formulate and study the general boundary conditions dictating the magnetization profile in the vicinity of an interface between magnets with dissimilar properties. Boundary twists in the vicinity of an edge due to Dzyaloshinskii-Moriya interactions have been first discussed in [Wilson et al., Phys. Rev. B 88, 214420 (2013)] and in [Rohart and Thiaville, Phys. Rev. B 88, 184422 (2013)]. We show that in general case the boundary conditions lead to the magnetization profile corresponding to the N\'eel, Bloch, or intermediate twist. We explore how such twists can be utilized for creation of skyrmions and antiskyrmions, e.g., in a view of magnetic memory applications. To this end, we study various scenarios how skyrmions and antiskyrmions can be created from interface magnetization twists due to local instabilities. We also show that a judicious choice of Dzyaloshinskii-Moriya tensor (hence a carefully designed material) can lead to local instabilities generating certain types of skyrmions or antiskyrmions. The local instabilities are shown to appear in solutions of the Bogoliubov-de-Gennes equations describing ellipticity of magnon modes bound to interfaces. In one considered scenario, a skyrmion-antiskyrmion pair can be created due to instabilities at an interface between materials with properly engineered Dzyaloshinskii-Moriya interactions. We use micromagnetics simulations to confirm our analytical predictions.Comment: 9 pages, 8 figure

Magnonic analog of the Edelstein effect in antiferromagnetic insulators

We investigate the nonequilibrium spin polarization due to a temperature gradient in antiferromagnetic insulators, which is the magnonic analog of the inverse spin-galvanic effect of electrons. We derive a linear-response theory of a temperature-gradient-induced spin polarization for collinear and noncollinear antiferromagnets, which comprises both extrinsic and intrinsic contributions. We apply our theory to several noncentrosymmetric antiferromagnetic insulators, i.e., to a one-dimensional antiferromagnetic spin chain, a single layer of kagome noncollinear antiferromagnet,e.g.,KFe3(OH)6(SO4)2,and a noncollinear breathing pyrochlore antiferromagnet, e.g., LiGaCr4O8. The shapes of our numerically evaluated response tensors agree with those implied by the magnetic symmetry. Assuming a realistic temperature gradient of 10 K/mm, we find two-dimensional spin densities of up to ∼10^6 hbar/cm^2 and three-dimensional bulk spin densities of up to ∼10^14 hbar/cm^3, encouraging an experimental detection

The Effects of Strain and Vacancies on the Electric and Vibrational Properties of Ferroelectric BaTiO3 from First-principles

The studies of ferroelectricity (FE) are of technological significance because of the multitude of applicable properties that ferroelectric materials exhibit. The mastery, and control of these properties necessitate the knowledge of the fundamental physics governing these insulating materials. In this dissertation I present the results of first-principles investigations of the behavior of the fundamental ferroelectric properties under strain, and in the presence of vacancies. In the first part I introduce the important FE properties, their common behavior, and their numerous valuable applications. Following this background on FEs, a review of theoretical methods is presented with topics such as: Density Functional Theory (DFT), Pseudopotential method, Berry Phase Calculation and Density Functional Perturbation Theory (DFPT). Further, new theoretical approaches are introduced in this dissertation to enable the study of polarization for charged system. In this work I report behaviors of polarization in rhombohedral (R3m) BaTiO3 (BTO) that do not conform with intuition, or the current state of known behavior of epitaxially strained BTO. These studies reveal a polarization that increases with tensile strain, instead of compressive strain, and a polarization that is anticorrelated with an elongation of the out-of-plane axis. Additionally, the studies indicate strain-driven phase transitions to R3c and Cm upon application of moderate epitaxial compressive (eta=-1.75%) and small tensile strain (eta=+0.375%), respectively. A simple physical explanation, which can be extended to FE materials of the same symmetry, is also provided for this unusual FE behavior. I also report the studies on the evolution of phonon modes of vibration under strain in tetragonal (P4mm) BTO, revealing that careful analyses are necessary in the assignment of vibration modes in strained system due to different mode ordering between unstrained and strained systems. The splitting between Longitudinal Optical and Transverse Optical vibration mode is rigorously defined in this work, and shown to depend on mode mixing. The evolution of important quantities such as dielectric constant is also presented in this work. Finally, the results of investigations on the influence of vacancies on ferroelectric and ferromagnetic properties will be presented in this dissertation. First, the studies of vacancy formation energy are highlighted, which shows the type and charge character of the vacancy that are most likely to occur under any given growth conditions. Afterward, I present the effect of vacancies on polarization and polarization switching in tetragonal BTO, demonstrating the relevance of polarization change in charged polar system, and proposing a method of calculating the polarization and an new polarization-switching pathway in FE BTO in the presence of charged vacancies. Then, I reveal the possibility of vacancy-induced ferromagnetism in BTO, and the microscopic origin of this ferromagnetism

Boundary twists, instabilities, and creation of skyrmions and antiskyrmions

We formulate and study the general boundary conditions dictating the magnetization profile in the vicinity of an interface between magnets with dissimilar properties. Boundary twists in the vicinity of an edge due to Dzyaloshinskii-Moriya interactions have been first discussed by Wilson et al. [Phys. Rev. B 88, 214420 (2013)] and by Rohart and Thiaville [Phys. Rev. B 88, 184422 (2013)]. We show that in general case the boundary conditions lead to the magnetization profile corresponding to the Néel, Bloch, or intermediate twist. We explore how such twists can be utilized for creation of skyrmions and antiskyrmions, e.g., in a view of magnetic memory applications. To this end, we study various scenarios of how skyrmions and antiskyrmions can be created from interface magnetization twists due to local instabilities. We also show that a judicious choice of Dzyaloshinskii-Moriya tensor (hence a carefully designed material) can lead to local instabilities generating certain types of skyrmions or antiskyrmions. The local instabilities are shown to appear in solutions of the Bogoliubov-de-Gennes equations describing ellipticity of magnon modes bound to interfaces. In one considered scenario, a skyrmion-antiskyrmion pair can be created due to instabilities at an interface between materials with properly engineered Dzyaloshinskii-Moriya interactions. We use micromagnetics simulations to confirm our analytical predictions

Magnonic analog of the Edelstein effect in antiferromagnetic insulators

We investigate the nonequilibrium spin polarization due to a temperature gradient in antiferromagnetic insulators, which is the magnonic analog of the inverse spin-galvanic effect of electrons. We derive a linear-response theory of a temperature-gradient-induced spin polarization for collinear and noncollinear antiferromagnets, which comprises both extrinsic and intrinsic contributions. We apply our theory to several noncentrosymmetric antiferromagnetic insulators, i.e., to a one-dimensional antiferromagnetic spin chain, a single layer of kagome noncollinear antiferromagnet,e.g.,KFe3(OH)6(SO4)2,and a noncollinear breathing pyrochlore antiferromagnet, e.g., LiGaCr4O8. The shapes of our numerically evaluated response tensors agree with those implied by the magnetic symmetry. Assuming a realistic temperature gradient of 10 K/mm, we find two-dimensional spin densities of up to ∼10^6 hbar/cm^2 and three-dimensional bulk spin densities of up to ∼10^14 hbar/cm^3, encouraging an experimental detection

Spirals and Skyrmions in Antiferromagnetic Triangular Lattices

We study realizations of spirals and skyrmions in two-dimensional antiferromagnets with a triangular lattice on an inversion-symmetry-breaking substrate. As a possible material realization, we investigate the adsorption of transition-metal atoms (Cr, Mn, Fe, or Co) on a monolayer of MoS2, WS2, or WSe2 and obtain the exchange, anisotropy, and Dzyaloshinskii-Moriya interaction parameters using first-principles calculations. Using energy minimization and parallel-tempering Monte Carlo simulations, we determine the magnetic phase diagrams for a wide range of interaction parameters. We find that skyrmion lattices can appear even with weak Dzyaloshinskii-Moriya interactions, but their stability is hindered by magnetic anisotropy. However, a weak easy plane magnetic anisotropy can be beneficial for stabilizing the skyrmion phase. Our results suggest that Cr/MoS2, Fe/MoS2, and Fe/WSe2 interfaces can host spin spirals formed from the 120∘ antiferromagnetic states. Our results further suggest that for interfaces, such as Fe/MoS2, the Dzyaloshinskii-Moriya interaction is strong enough to drive the system into a three-sublattice skyrmion lattice in the presence of experimentally feasible external magnetic field

Spirals and skyrmions in antiferromagnetic triangular lattices

We study realizations of spirals and skyrmions in two-dimensional antiferromagnets with a triangular lattice on an inversion-symmetry-breaking substrate. As a possible material realization, we investigate the adsorption of transition-metal atoms (Cr, Mn, Fe, or Co) on a monolayer of MoS$_2$, WS$_2$, or WSe$_2$ and obtain the exchange, anisotropy, and Dzyaloshinskii-Moriya interaction parameters using first-principles calculations. Using energy minimization and parallel-tempering Monte-Carlo simulations, we determine the magnetic phase diagrams for a wide range of interaction parameters. We find that skyrmion lattices can appear even with weak Dzyaloshinskii-Moriya interactions, but their stability is hindered by magnetic anisotropy. However, a weak easy plane magnetic anisotropy can be beneficial for stabilizing the skyrmion phase. Our results suggest that Cr$/$MoS$_2$, Fe$/$MoS$_2$, and Fe$/$WSe$_2$ interfaces can host spin spirals formed from the 120$^{\circ}$ antiferromagnetic states. Our results further suggests that for other interfaces, such as Fe$/$MoS$_2$, the Dzyaloshinskii-Moriya interaction is strong enough to drive the system into a three-sublattice skyrmion lattice in the presence of experimentally feasible external magnetic field.Comment: 11 pages, 10 figure

Boundary twists, instabilities, and creation of skyrmions and antiskyrmions

We formulate and study the general boundary conditions dictating the magnetization profile in the vicinity of an interface between magnets with dissimilar properties. Boundary twists in the vicinity of an edge due to Dzyaloshinskii-Moriya interactions have been first discussed by Wilson et al. [Phys. Rev. B 88, 214420 (2013)] and by Rohart and Thiaville [Phys. Rev. B 88, 184422 (2013)]. We show that in general case the boundary conditions lead to the magnetization profile corresponding to the Néel, Bloch, or intermediate twist. We explore how such twists can be utilized for creation of skyrmions and antiskyrmions, e.g., in a view of magnetic memory applications. To this end, we study various scenarios of how skyrmions and antiskyrmions can be created from interface magnetization twists due to local instabilities. We also show that a judicious choice of Dzyaloshinskii-Moriya tensor (hence a carefully designed material) can lead to local instabilities generating certain types of skyrmions or antiskyrmions. The local instabilities are shown to appear in solutions of the Bogoliubov-de-Gennes equations describing ellipticity of magnon modes bound to interfaces. In one considered scenario, a skyrmion-antiskyrmion pair can be created due to instabilities at an interface between materials with properly engineered Dzyaloshinskii-Moriya interactions. We use micromagnetics simulations to confirm our analytical predictions

Spirals and skyrmions in antiferromagnetic triangular lattices

We study realizations of spirals and skyrmions in two-dimensional antiferromagnets with a triangular lattice on an inversion-symmetry-breaking substrate. As a possible material realization, we investigate the adsorption of transition-metal atoms (Cr, Mn, Fe, or Co) on a monolayer of MoS2, WS2, or WSe2 and obtain the exchange, anisotropy, and Dzyaloshinskii-Moriya interaction parameters using first-principles calculations. Using energy minimization and parallel-tempering Monte Carlo simulations, we determine the magnetic phase diagrams for a wide range of interaction parameters. We find that skyrmion lattices can appear even with weak Dzyaloshinskii-Moriya interactions, but their stability is hindered by magnetic anisotropy. However, a weak easy plane magnetic anisotropy can be beneficial for stabilizing the skyrmion phase. Our results suggest that Cr/MoS2, Fe/MoS2, and Fe/WSe2 interfaces can host spin spirals formed from the 120∘ antiferromagnetic states. Our results further suggest that for interfaces, such as Fe/MoS2, the Dzyaloshinskii-Moriya interaction is strong enough to drive the system into a three-sublattice skyrmion lattice in the presence of experimentally feasible external magnetic field